3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine

C29H34ClN5 — CID 145292142

IUPAC3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine
SMILESC=C(CCCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)c(N)c(-c3cccc(C#N)c3)nc2c1
InChIInChI=1S/C18H12ClN3.C11H22N2/c1-2-11-6-7-14-15(9-11)22-18(17(21)16(14)19)13-5-3-4-12(8-13)10-20;1-4-5-6-11(2)13-9-7-12(3)8-10-13/h2-9H,1,21H2;2,4-10H2,1,3H3
InChIKeyDTJSWRXUPSLRGK-UHFFFAOYSA-N
MW488.08 g/mol
LogP6.59
Rot. Bonds6

About 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine

3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine (PubChem CID 145292142) has the molecular formula C29H34ClN5 and a molecular weight of 488.08 g/mol. Its IUPAC name is 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine.

Molecular Properties

Compound Name3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine
PubChem CID145292142
Molecular FormulaC29H34ClN5
Molecular Weight488.08 g/mol
Exact Mass487.25
IUPAC Name3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine
SMILESC=C(CCCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)c(N)c(-c3cccc(C#N)c3)nc2c1
InChIInChI=1S/C18H12ClN3.C11H22N2/c1-2-11-6-7-14-15(9-11)22-18(17(21)16(14)19)13-5-3-4-12(8-13)10-20;1-4-5-6-11(2)13-9-7-12(3)8-10-13/h2-9H,1,21H2;2,4-10H2,1,3H3
InChIKeyDTJSWRXUPSLRGK-UHFFFAOYSA-N
XLogP6.59
TPSA69.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine?
The IUPAC name of 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine (CID 145292142) is 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine.
What is the SMILES notation for 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine?
The canonical SMILES for 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine is C=C(CCCC)N1CCN(C)CC1.C=Cc1ccc2c(Cl)c(N)c(-c3cccc(C#N)c3)nc2c1.
What is the InChIKey of 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine?
The InChIKey is DTJSWRXUPSLRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3.C11H22N2/c1-2-11-6-7-14-15(9-11)22-18(17(21)16(14)19)13-5-3-4-12(8-13)10-20;1-4-5-6-11(2)13-9-7-12(3)8-10-13/h2-9H,1,21H2;2,4-10H2,1,3H3.
What are the key properties of 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine?
3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine has a molecular weight of 488.08 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-chloro-7-ethenylquinolin-2-yl)benzonitrile;1-hex-1-en-2-yl-4-methylpiperazine is sourced from PubChem (CID 145292142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).